1-(piperazin-1-yl)-3-(propan-2-yloxy)propan-2-ol

• ChemBase ID: 17600
• Molecular Formular: C10H22N2O2
• Molecular Mass: 202.29388
• Monoisotopic Mass: 202.16812795
• SMILES: N1(CC(COC(C)C)O)CCNCC1
• Canonical SMILES: OC(CN1CCNCC1)COC(C)C
• InChI: InChI=1S/C10H22N2O2/c1-9(2)14-8-10(13)7-12-5-3-11-4-6-12/h9-11,13H,3-8H2,1-2H3
• InChIKey: WOTIBMPUIACMOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperazin-1-yl)-3-(propan-2-yloxy)propan-2-ol
• IUPAC Traditional name: 1-isopropoxy-3-(piperazin-1-yl)propan-2-ol
• Synonyms: 1-Isopropoxy-3-piperazin-1-yl-propan-2-ol

Database IDs

• MDL Number: MFCD03783706
• PubChem SID: 160980907
• PubChem CID: 3163524

CALCULATED PROPERTIES

• Acid pKa: 14.097395
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.452027
• LogD (pH = 7.4): -2.1131966
• Log P: -0.24968636
• Molar Refractivity: 56.9169 cm^3
• Polarizability: 22.78452 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false